methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate

C30H42O7SSi — CID 20739084

IUPACmethyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2OC(C)(C)OC2C1O
InChIInChI=1S/C30H42O7SSi/c1-29(2,3)39(21-14-9-7-10-15-21,22-16-11-8-12-17-22)34-20-23-26-27(37-30(4,5)36-26)25(32)28(35-23)38-19-13-18-24(31)33-6/h7-12,14-17,23,25-28,32H,13,18-20H2,1-6H3
InChIKeyMUINTTPKYASCMC-UHFFFAOYSA-N
MW574.81 g/mol
LogP3.86
Rot. Bonds10

About methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate

methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate (PubChem CID 20739084) has the molecular formula C30H42O7SSi and a molecular weight of 574.81 g/mol. Its IUPAC name is methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
PubChem CID20739084
Molecular FormulaC30H42O7SSi
Molecular Weight574.81 g/mol
Exact Mass574.24
IUPAC Namemethyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2OC(C)(C)OC2C1O
InChIInChI=1S/C30H42O7SSi/c1-29(2,3)39(21-14-9-7-10-15-21,22-16-11-8-12-17-22)34-20-23-26-27(37-30(4,5)36-26)25(32)28(35-23)38-19-13-18-24(31)33-6/h7-12,14-17,23,25-28,32H,13,18-20H2,1-6H3
InChIKeyMUINTTPKYASCMC-UHFFFAOYSA-N
XLogP3.86
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
The IUPAC name of methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate (CID 20739084) is methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate is COC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2OC(C)(C)OC2C1O.
What is the InChIKey of methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
The InChIKey is MUINTTPKYASCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O7SSi/c1-29(2,3)39(21-14-9-7-10-15-21,22-16-11-8-12-17-22)34-20-23-26-27(37-30(4,5)36-26)25(32)28(35-23)38-19-13-18-24(31)33-6/h7-12,14-17,23,25-28,32H,13,18-20H2,1-6H3.
What are the key properties of methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate has a molecular weight of 574.81 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 20739084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).